3-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 317194
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(N2CCN(Cc3nc4c(c(c3)O)cc(cc4C)C)CC2)c(=O)[nH]ccn1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C20H23N5O2/c1-13-9-14(2)18-16(10-13)17(26)11-15(23-18)12-24-5-7-25(8-6-24)19-20(27)22-4-3-21-19/h3-4,9-11H,5-8,12H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: KIJFMNBZIKADQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.197011
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0821892
• LogD (pH = 7.4): 1.8693056
• Log P: 1.8998655
• 摩尔折射率: 103.6586 cm^3
• 极化性: 40.542725 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.03
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3